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GeO2

Alexandria ALEX

Alex-ID: agm002169727 · Space group: I4_1/amd (#141)

Basic Information

Formula
GeO2
Alex-ID
agm002169727
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
65.12
ų
Cell a
3.7626
Å
Cell b
3.7626
Å
Cell c
5.3139
Å
α angle
110.73
°
β angle
110.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeO2
Ge
2.00 · 33.3%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-2.0233
eV/atom
Corrected total energy
-41.2075
eV
Raw total energy
-38.3983
eV

Electronic Structure

Indirect band gap
2.0603
eV
Direct band gap
2.5380
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_125_spg141

Decomposition

GeO2

Computed at

2018-05-25 09:15:58

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002169727).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002169727
data_agm002169727
_cell_length_a     3.76262
_cell_length_b     3.76262
_cell_length_c     5.31395
_cell_angle_alpha  110.73419
_cell_angle_beta   110.73419
_cell_angle_gamma  90.00000
_cell_volume       65.12277
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  O1 O 0.45561 0.95561 0.91123 1.00000
  O2 O 0.79439 0.79439 0.58877 1.00000
  O3 O 0.04439 0.54439 0.08877 1.00000
  O4 O 0.20561 0.20561 0.41123 1.00000
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